N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine

C20H27NO2 — CID 39455826

IUPACN-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine
SMILESCOc1cccc(CNCCc2ccccc2)c1OCC(C)C
InChIInChI=1S/C20H27NO2/c1-16(2)15-23-20-18(10-7-11-19(20)22-3)14-21-13-12-17-8-5-4-6-9-17/h4-11,16,21H,12-15H2,1-3H3
InChIKeyTUZVIIRLGWVQJU-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.06
Rot. Bonds9

About N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine

N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine (PubChem CID 39455826) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine
PubChem CID39455826
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine
SMILESCOc1cccc(CNCCc2ccccc2)c1OCC(C)C
InChIInChI=1S/C20H27NO2/c1-16(2)15-23-20-18(10-7-11-19(20)22-3)14-21-13-12-17-8-5-4-6-9-17/h4-11,16,21H,12-15H2,1-3H3
InChIKeyTUZVIIRLGWVQJU-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methylamino]ethanol
CID 92928362
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291272
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584563
1-[3-methoxy-2-(2-phenylethoxy)phenyl]-N-[(2-methylphenyl)methyl]methanamine
CID 54803600
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2959356
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2,6-dimethylaniline
CID 39455831
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206683
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine (CID 39455826) is N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine is COc1cccc(CNCCc2ccccc2)c1OCC(C)C.
What is the InChIKey of N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine?
The InChIKey is TUZVIIRLGWVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-16(2)15-23-20-18(10-7-11-19(20)22-3)14-21-13-12-17-8-5-4-6-9-17/h4-11,16,21H,12-15H2,1-3H3.
What are the key properties of N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine?
N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine has a molecular weight of 313.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-(2-methylpropoxy)phenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 39455826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).